N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 389820
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(Sc2c(NC(=O)Cn3ncnc3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)Cn1ncnc1
• InChI: InChI=1S/C15H16N6OS/c1-10-15(11(2)20-19-10)23-13-6-4-3-5-12(13)18-14(22)7-21-9-16-8-17-21/h3-6,8-9H,7H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: NMSIVSQJNLIWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.274168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.449266
• LogD (pH = 7.4): 1.4507123
• Log P: 1.4507364
• 摩尔折射率: 104.6101 cm^3
• 极化性: 33.72126 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5